ethyl (3R,6S,7R,8S,8aS)-6,7-dihydroxy-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate

C17H21NO6S — CID 11024980

IUPACethyl (3R,6S,7R,8S,8aS)-6,7-dihydroxy-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CS[C@H]2[C@@H](OCc3ccccc3)[C@H](O)[C@H](O)C(=O)N12
InChIInChI=1S/C17H21NO6S/c1-2-23-17(22)11-9-25-16-14(12(19)13(20)15(21)18(11)16)24-8-10-6-4-3-5-7-10/h3-7,11-14,16,19-20H,2,8-9H2,1H3/t11-,12+,13-,14-,16-/m0/s1
InChIKeyZNPWYQMDHTYPQH-RGHULWKBSA-N
MW367.42 g/mol
LogP0.14
Rot. Bonds5

About ethyl (3R,6S,7R,8S,8aS)-6,7-dihydroxy-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate

ethyl (3R,6S,7R,8S,8aS)-6,7-dihydroxy-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (PubChem CID 11024980) has the molecular formula C17H21NO6S and a molecular weight of 367.42 g/mol. Its IUPAC name is ethyl (3R,6S,7R,8S,8aS)-6,7-dihydroxy-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,6S,7R,8S,8aS)-6,7-dihydroxy-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
PubChem CID11024980
Molecular FormulaC17H21NO6S
Molecular Weight367.42 g/mol
Exact Mass367.11
IUPAC Nameethyl (3R,6S,7R,8S,8aS)-6,7-dihydroxy-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CS[C@H]2[C@@H](OCc3ccccc3)[C@H](O)[C@H](O)C(=O)N12
InChIInChI=1S/C17H21NO6S/c1-2-23-17(22)11-9-25-16-14(12(19)13(20)15(21)18(11)16)24-8-10-6-4-3-5-7-10/h3-7,11-14,16,19-20H,2,8-9H2,1H3/t11-,12+,13-,14-,16-/m0/s1
InChIKeyZNPWYQMDHTYPQH-RGHULWKBSA-N
XLogP0.14
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (3R,6S,7R,8S,8aS)-6,7-dihydroxy-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl (3R,6S,7S,8S,9R,9aS)-7,8,9-trihydroxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate
CID 10647695
ethyl 4-oxo-1-phenyl-3-phenylmethoxyazetidine-2-carboxylate
CID 102569820
methyl (3R,8S,9R,9aR)-9-acetyloxy-5,6-dioxo-8-phenylmethoxy-2,3,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxylate
CID 101382088
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
ethyl 3-[(2R,3R,4R,5R)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propanoate
CID 11364389
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
ethyl (2S)-1-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-2-carboxylate
CID 138628046
1-O-benzyl 2-O-ethyl (2S,5S)-5-hydroxypiperidine-1,2-dicarboxylate
CID 118193062
1-O-benzyl 2-O-ethyl (2R,5R)-5-hydroxypiperidine-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,6S,7R,8S,8aS)-6,7-dihydroxy-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The IUPAC name of ethyl (3R,6S,7R,8S,8aS)-6,7-dihydroxy-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (CID 11024980) is ethyl (3R,6S,7R,8S,8aS)-6,7-dihydroxy-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.
What is the SMILES notation for ethyl (3R,6S,7R,8S,8aS)-6,7-dihydroxy-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The canonical SMILES for ethyl (3R,6S,7R,8S,8aS)-6,7-dihydroxy-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is CCOC(=O)[C@@H]1CS[C@H]2[C@@H](OCc3ccccc3)[C@H](O)[C@H](O)C(=O)N12.
What is the InChIKey of ethyl (3R,6S,7R,8S,8aS)-6,7-dihydroxy-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The InChIKey is ZNPWYQMDHTYPQH-RGHULWKBSA-N. The full InChI is InChI=1S/C17H21NO6S/c1-2-23-17(22)11-9-25-16-14(12(19)13(20)15(21)18(11)16)24-8-10-6-4-3-5-7-10/h3-7,11-14,16,19-20H,2,8-9H2,1H3/t11-,12+,13-,14-,16-/m0/s1.
What are the key properties of ethyl (3R,6S,7R,8S,8aS)-6,7-dihydroxy-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
ethyl (3R,6S,7R,8S,8aS)-6,7-dihydroxy-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate has a molecular weight of 367.42 g/mol, XLogP of 0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,6S,7R,8S,8aS)-6,7-dihydroxy-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 11024980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).